2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid

C12H15O7P — CID 22218919

IUPAC2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid
SMILESCCCOC(=O)OP(=O)(O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H15O7P/c1-2-8-18-12(15)19-20(16,17)10(11(13)14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,16,17)
InChIKeyHOBLHWWZBKWJQO-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.56
Rot. Bonds6

About 2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid

2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid (PubChem CID 22218919) has the molecular formula C12H15O7P and a molecular weight of 302.22 g/mol. Its IUPAC name is 2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid
PubChem CID22218919
Molecular FormulaC12H15O7P
Molecular Weight302.22 g/mol
Exact Mass302.06
IUPAC Name2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid
SMILESCCCOC(=O)OP(=O)(O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H15O7P/c1-2-8-18-12(15)19-20(16,17)10(11(13)14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,16,17)
InChIKeyHOBLHWWZBKWJQO-UHFFFAOYSA-N
XLogP2.56
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[ethoxycarbonyloxy(hydroxy)phosphoryl]-2-phenylacetic acid
CID 87513141
propyl (2R)-2-phenylpropanoate
CID 14926551
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
ethoxycarbonyloxy(phenyl)phosphinic acid
CID 141287038
2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
CID 18472838
1-phenyloctyl propyl carbonate
CID 67180869
dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
CID 118088376
triphenyl(propoxycarbonyl)phosphanium
CID 155678624
propyl 3-ethoxy-2-phenylpropanoate
CID 138629515
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
triphenyl(propoxycarbonyl)phosphanium bromide
CID 159232069
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid?
The IUPAC name of 2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid (CID 22218919) is 2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid.
What is the SMILES notation for 2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid?
The canonical SMILES for 2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid is CCCOC(=O)OP(=O)(O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid?
The InChIKey is HOBLHWWZBKWJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O7P/c1-2-8-18-12(15)19-20(16,17)10(11(13)14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid?
2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid has a molecular weight of 302.22 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(propoxycarbonyloxy)phosphoryl]-2-phenylacetic acid is sourced from PubChem (CID 22218919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).